TypeContainer.hpp

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 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the following paper when you publish your work:
 *
 * [1] Drisko et al., J. Open Source Softw. 9, 7004 (2024).
 *
 * Good starting points for code and simulation methodology are:
 *
 * [2] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
 * [3] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
 * [4] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
 * [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 * [6] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
 * [7] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
 * [9] Drisko & Gezelter, J. Chem. Theory Comput. 20, 4986-4997 (2024).
 */
 
/**
 * @file TypeContainer.hpp
 * @author tlin
 * @date 11/04/2004
 * @version 1.0
 */
 
#ifndef UTILS_TYPECONTAINER_HPP
#define UTILS_TYPECONTAINER_HPP
 
#include <algorithm>
#include <map>
#include <vector>
 
#include "utils/MemoryUtils.hpp"
#include "utils/Utility.hpp"
#include "utils/next_combination.hpp"
 
namespace OpenMD {
 
  /**
   * @class TypeContainer TypeContainer.hpp "utils/TypeContainer.hpp"
   */
  template<class ElemType, int SIZE>
  class TypeContainer {
  public:
    using ElemPtr         = ElemType*;
    using KeyType         = std::vector<std::string>;
    using KeyTypeIterator = typename KeyType::iterator;
    using ValueType       = std::pair<int, ElemPtr>;
    using MapType         = typename std::map<KeyType, ValueType>;
    using MapTypeIterator = typename std::map<KeyType, ValueType>::iterator;
    using value_type      = typename MapType::value_type;
    using MutableValues   = typename std::vector<int>;
 
    TypeContainer() : index_(0) {}
 
    ~TypeContainer() { Utils::deletePointers(data_); }
 
    bool add(KeyType& keys, ElemPtr elem) {
      assert(keys.size() == SIZE);
      assert(elem);
      return data_.insert(value_type(keys, std::make_pair(index_++, elem)))
          .second;
    }
 
    bool replace(KeyType& keys, ElemPtr elem) {
      assert(keys.size() == SIZE);
      assert(elem);
 
      MapTypeIterator i;
      i = data_.find(keys);
      if (i != data_.end()) {
        data_[keys] = std::make_pair((i->second).first, elem);
        return true;
      } else {
        return data_.insert(value_type(keys, std::make_pair(index_++, elem)))
            .second;
      }
    }
 
    /** Exact Match */
    ElemPtr find(KeyType& keys) {
      assert(keys.size() == SIZE);
      MapTypeIterator i;
 
      i = data_.find(keys);
      if (i != data_.end()) { return (i->second).second; }
 
      KeyType reversedKeys = keys;
      std::reverse(reversedKeys.begin(), reversedKeys.end());
 
      i = data_.find(reversedKeys);
      if (i != data_.end()) {
        return (i->second).second;
      } else {
        return NULL;
      }
    }
 
    ElemPtr permutedFindSkippingFirstElement(KeyType& keys) {
      assert(keys.size() == SIZE);
      MapTypeIterator i;
 
      KeyType permutedKeys = keys;
 
      // skip the first element:
      KeyTypeIterator start;
      start = permutedKeys.begin();
      ++start;
 
      std::sort(start, permutedKeys.end());
 
      do {
        i = data_.find(permutedKeys);
        if (i != data_.end()) { return (i->second).second; }
      } while (std::next_permutation(start, permutedKeys.end()));
 
      return NULL;
    }
 
    /**
     * @todo
     */
    ElemPtr find(KeyType& keys, const std::string& wildCard) {
      assert(keys.size() == SIZE);
 
      std::vector<KeyTypeIterator> iterCont;
      KeyType replacedKey;
      MapTypeIterator i;
      std::vector<ValueType> foundTypes;
 
      while (replaceWithWildCard(iterCont, keys, replacedKey, wildCard)) {
        i = data_.find(replacedKey);
        if (i != data_.end()) { foundTypes.push_back(i->second); }
      }
 
      // reverse the order of keys
      KeyType reversedKeys = keys;
      std::reverse(reversedKeys.begin(), reversedKeys.end());
 
      // if the reversedKeys is the same as keys, just skip it
      if (reversedKeys != keys) {
        // empty the iterator container
        iterCont.clear();
 
        while (replaceWithWildCard(iterCont, reversedKeys, replacedKey,
                                   wildCard)) {
          i = data_.find(replacedKey);
          if (i != data_.end()) { foundTypes.push_back(i->second); }
        }
 
        // replaceWithWildCard can not generate this particular sequence, we
        // have to do it manually
        KeyType allWildCards(SIZE, wildCard);
        i = data_.find(allWildCards);
        if (i != data_.end()) { foundTypes.push_back(i->second); }
      }
 
      typename std::vector<ValueType>::iterator j;
      j = std::min_element(foundTypes.begin(), foundTypes.end());
      return j == foundTypes.end() ? NULL : j->second;
    }
 
    ElemPtr permutedFindSkippingFirstElement(KeyType& keys,
                                             const std::string& wildCard) {
      assert(keys.size() == SIZE);
      MapTypeIterator i;
      MapTypeIterator i2;
      std::vector<KeyTypeIterator> iterCont;
      std::vector<std::string> replacedKeys;
      std::vector<ValueType> foundTypes;
 
      while (replaceWithWildCardSkippingFirstElement(iterCont, keys,
                                                     replacedKeys, wildCard)) {
        KeyType permutedKeys = replacedKeys;
        // skip the first element:
        KeyTypeIterator start;
        start = permutedKeys.begin();
        ++start;
        std::sort(start, permutedKeys.end());
        do {
          i2 = data_.find(permutedKeys);
          if (i2 != data_.end()) { foundTypes.push_back(i2->second); }
        } while (std::next_permutation(start, permutedKeys.end()));
      }
 
      // replaceWithWildCard can not generate this particular sequence, we
      // have to do it manually
 
      KeyType allWildCards(SIZE, wildCard);
      // but retain first element:
      allWildCards[0] = keys[0];
      KeyTypeIterator start;
      start = allWildCards.begin();
      ++start;
      std::sort(start, allWildCards.end());
      do {
        i2 = data_.find(allWildCards);
        if (i2 != data_.end()) { foundTypes.push_back(i2->second); }
      } while (std::next_permutation(start, allWildCards.end()));
 
      typename std::vector<ValueType>::iterator j;
      j = std::min_element(foundTypes.begin(), foundTypes.end());
      return j == foundTypes.end() ? NULL : j->second;
    }
 
    size_t size() { return data_.size(); }
 
    ElemPtr beginType(MapTypeIterator& i) {
      i = data_.begin();
      return i != data_.end() ? (i->second).second : NULL;
    }
 
    ElemPtr nextType(MapTypeIterator& i) {
      ++i;
      return i != data_.end() ? (i->second).second : NULL;
    }
 
    KeyType getKeys(MapTypeIterator& i) { return i->first; }
 
  private:
    int index_;
    MapType data_;
  };
}  // namespace OpenMD
 
#endif  // UTILS_TYPECONTAINER_HPP